Crystallography Open Database

Information card for entry 7031556

Preview

Coordinates	7031556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H37 Cr N3 S
Calculated formula	C16 H37 Cr N3 S
SMILES	[Cr](N(C(C)C)C(C)C)(N(C(C)C)C(C)C)(#N)SC(C)(C)C
Title of publication	Effective donor abilities of E-t-Bu and EPh (E = O, S, Se, Te) to a high valent transition metal.
Authors of publication	Bemowski, Ross D.; Singh, Amrendra K.; Bajorek, Bailey J.; DePorre, Yvonne; Odom, Aaron L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	32
Pages of publication	12299 - 12305
a	9.9625 ± 0.0008 Å
b	10.7349 ± 0.0009 Å
c	19.7412 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2111.3 ± 0.3 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.0329
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180021 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/15.	7031556.cif
121721	2014-08-08	cif/ Updating files of 7031556, 7031557, 7031558, 7031559, 7031560 Original log message: Adding full bibliography for 7031556--7031560.cif.	7031556.cif
118933	2014-07-03	cif/ Adding structures of 7031556, 7031557, 7031558, 7031559, 7031560 via cif-deposit CGI script.	7031556.cif